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Sodium benzoate

Odors

No information available

Receptor Interaction

No receptors available
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2D Structure
3D Conformer
image of chemical
 

General Information

Common Name: Sodium benzoate
IUPAC Name: sodium;benzoate
Molecular Formula: C7H5O2Na
SMILES: C1=CC=C(C=C1)C(=O)[O-].[Na+]
Inchi: 1S/C7H6O2.Na/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);/q;+1/p-1
Inchi Key: WXMKPNITSTVMEF-UHFFFAOYSA-M
Cas No: 532-32-1

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 517055
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 151.99
Mass (g/mol) 144.019
Molar Refractivity 2.46
Net Charge
HBD
HBA 2
Rt Bonds 2
Rings
TPSA 43.37
Hetero Atoms
Heavy Atoms 5
Aromatic Heavy Atoms 0
Melting Point (°C) 301.00 to 303.00
Boiling Point (°C@760.00mm Hg) 248.00 to 249.00
Vapor Pressure (mmHg@25.00 °C) 0.0122
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP
iLOGP -11.15
XLOGP3 1.87
WLOGP 0.05
MLOGP 1.60
ESOL Log S -2.29
ESOL Solubility (mg/ml) 0.74
ESOL Solubility (mol/l) 0.005
ESOL Class: esol_class Soluble
Ali Log S -2.33
Ali Solubility (mg/ml) 0.67
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.72
Silicos-IT Solubility (mg/ml) 2.72
Silicos-IT Solubility (mol/l) 0.02
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -5.85
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.288
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.756
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0